Authors Referees APS Members |
January 2008, to be published in Physical Review B1
First-principles study of water on copper and noble metal (110) surfaces
Water structure and dissociation kinetics on a model open metal surface: Cu(110), has been investigated in detail based on first-principles electronic structure calculations. We revealed that in both monomer and overlayer forms water adsorbs {\it molecularly}, with a high tendency for diffusion and/or desorption rather than dissociation on clean surfaces at low temperature. Studying water on other noble metal (110) surfaces confirms that Cu(110) is the borderline between intact and dissociative water adsorption, differing in energy by only 0.08 eV. This may lead to promising applications in hydrogen generation and fuel cells. © 2008 The American Physical Society.
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